Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 39.41 23 40.0 1.47 32 25.2 0.43 21 261.3 34.42 2 40.34 20 40.8 1.82 41 27.6 0.55 19 264.8 24.84 3 40.38 19 37.1 1.80 40 27.0 0.48 22 283.4 33.74 4 41.84 24 39.2 1.44 27 25.5 0.49 24 319.3 31.79 5 43.11 21 42.1 1.68 37 28.8 0.48 17 270.4 26.38 6 43.17 22 42.9 1.58 27 26.6 0.67 20 246.8 24.58 7 43.57 28 43.8 1.48 29 26.7 0.52 21 245.8 32.60 8 44.27 24 41.2 1.60 44 28.4 0.50 26 265.2 31.16 9 44.75 25 44.4 1.71 34 28.6 0.58 20 256.4 32.29 10 44.88 26 44.0 1.65 39 25.0 0.38 19 259.2 26.15 11 44.92 22 42.5 1.63 31 26.8 0.77 18 276.3 29.09 12 45.19 24 41.5 1.66 46 31.0 0.52 22 319.5 22.12 13 46.36 24 41.1 1.73 33 26.2 0.56 21 329.4 30.19 14 46.47 25 44.0 1.66 40 30.0 0.58 22 304.9 28.28 15 46.50 16 39.7 2.73 42 28.1 0.56 24 298.0 22.78 16 47.00 21 41.3 1.81 33 28.7 0.49 25 323.6 22.91 17 47.33 26 43.7 1.71 43 29.1 0.52 19 229.9 24.17 18 47.34 23 44.4 1.60 52 35.2 0.54 17 249.8 35.53 19 47.46 23 42.7 1.54 52 32.4 0.50 24 321.5 26.43 20 47.83 21 42.9 1.69 45 31.4 0.64 23 300.3 24.74 Ave 44.61 23 42.0 1.70 38 28.4 0.54 21 281.3 28.21 +/- 2.51 3 1.9 0.26 7 2.5 0.08 3 30.1 4.14 Min 39.41 16 37.1 1.44 27 25.0 0.38 17 229.9 22.12 Max 47.83 28 44.4 2.73 52 35.2 0.77 26 329.4 35.53 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.60 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HB2 ARG+ 52 - HN ALA 55 4.12 15 0.74 1.30 ++ + ++++++ +++++ * # peak 24 # SUP 1.93 HN ALA 55 - HG2 LYS+ 67 # SUP 0.66 Upper HN PHE 60 - HB ILE 61 4.89 10 0.61 1.15 + ++ + + ++ +* + # peak 325 # SUP 6.17 HG3 PRO 46 - HN PHE 60 # SUP 0.82 Upper HA TYR 59 - HN ILE 61 4.19 20 1.56 1.71 ++++++++++++++++*+++ # peak 455 # SUP 7.26 Upper HN ALA 57 - HB2 PHE 60 5.50 7 0.45 0.95 + +*+ + + + # peak 480 # SUP 1.45 HB2 ASP- 42 - HN ALA 57 # SUP 0.02 Upper HN HIS 69 - HZ PHE 70 5.31 6 0.39 1.09 + +++ + * # peak 495 # SUP 4.64 Upper HG2 LYS+ 77 - HN LEU 79 3.96 8 0.56 1.38 * ++ ++ ++ + # peak 578 # SUP 2.42 Upper HN HIS 69 - HN SER 72 5.13 8 0.46 1.09 + + ++* ++ + # peak 632 # SUP 2.27 Upper HB2 CYS 56 - HN ARG+ 58 4.67 9 0.57 0.98 ++ +++ * + + + # peak 656 # SUP 3.82 HN ARG+ 58 - HB2 PHE 60 # SUP 6.20 Upper HN ARG+ 52 - HN CYS 53 3.84 8 0.55 0.66 ++ ++ + ++ * # peak 741 # SUP 3.61 Upper HN ARG+ 52 - HA TYR 59 4.80 15 0.75 1.15 ++ + ++++ + +++*+++ # peak 746 # SUP 1.18 HN ARG+ 52 - HA PHE 60 # SUP 0.98 Upper HA LEU 54 - HG3 ARG+ 78 2.94 13 0.82 1.44 ++ + *++++ ++ +++ # peak 238 # SUP 3.29 HG3 ARG+ 78 - HA GLN 81 # SUP 0.54 HG3 PRO 43 - HA GLN 81 # SUP 0.02 Upper HB3 SER 72 - HB3 LYS+ 73 2.40 18 1.09 1.34 +++++++*++++++ ++++ # peak 638 # SUP 2.59 HA SER 72 - HB3 LYS+ 73 # SUP 3.78 HB3 SER 72 - HB3 LYS+ 76 # SUP 0.99 HA PHE 41 - HB2 LYS+ 80 # SUP 0.21 HA ARG+ 71 - HB3 LYS+ 73 # SUP 0.61 Upper HA LEU 66 - HB3 LYS+ 67 4.40 20 1.21 1.44 ++++++++++++++++++*+ # peak 944 # SUP 5.77 Upper QG2 ILE 61 - HA LEU 66 4.50 9 0.63 1.14 + ++++* + + + # peak 945 # SUP 1.42 Upper HD3 PRO 46 - HB2 ARG+ 52 4.64 8 0.51 1.07 + *+ +++ + + # peak 955 # SUP 0.67 HD3 PRO 46 - HG LEU 50 # SUP 0.83 Upper HA ARG+ 52 - QB ALA 55 4.33 8 0.61 1.33 + + +++ * ++ # peak 1210 # SUP 1.65 HA ARG+ 52 - HG2 ARG+ 78 # SUP 1.36 HA ARG+ 52 - HB2 LEU 79 # SUP 1.33 Upper HA LEU 54 - HG3 ARG+ 71 3.50 20 1.48 2.73 ++++++++++++++*+++++ # peak 1349 # SUP 2.48 HA LEU 54 - HB3 LYS+ 67 # SUP 0.32 Upper HA PHE 70 - HZ PHE 70 5.50 14 0.80 1.13 ++++ + +++ ++*+++ # peak 1516 # SUP 5.07 Upper HB2 ARG+ 58 - HB2 PHE 60 5.50 17 0.73 1.17 ++++++++++++ +++*+ # peak 1522 # SUP 6.61 HB2 CYS 56 - HB2 ARG+ 58 # SUP 1.51 Upper HA TYR 59 - HG13 ILE 61 5.50 17 0.80 1.21 ++++++++++++ + *+++ # peak 1588 # SUP 4.25 Upper HA TYR 59 - HB3 ASN 65 5.50 13 0.66 1.05 ++++ ++++ * ++ + + # peak 1781 # SUP 2.25 Upper QD TYR 59 - HG2 ARG+ 78 5.22 11 0.59 1.20 +++++ + + +++ * # peak 91 # SUP 1.48 QD TYR 59 - HB2 LEU 79 # SUP 1.08 QB ALA 55 - QD TYR 59 # SUP 0.41 Upper QD PHE 60 - HN ASN 65 5.50 14 0.66 1.11 ++++ ++ * ++++++ + # peak 116 # SUP 4.07 Upper QE PHE 60 - HN LEU 66 5.09 13 0.62 0.88 +*+ ++ + ++ +++++ # peak 148 # SUP 2.89 QE PHE 60 - HN ARG+ 71 # SUP 0.22 Upper QD TYR 59 - HZ PHE 70 5.50 7 0.51 1.48 + + + * + ++ # peak 175 # SUP 1.06 Upper HB3 LYS+ 67 - HZ PHE 70 5.50 10 0.57 1.37 +++ +++ * +++ # peak 184 # SUP 2.63 Angle PHI PHE 41 238.00 286.00 8 4.98 14.29 + +* + + + ++ Angle PSI PHE 41 114.00 136.00 14 7.09 15.98 + ++ + + +++++++ *+ Angle PHI ASP- 42 231.00 279.00 6 2.61 9.38 + + + + + * Angle PHI HIS 51 235.00 277.00 6 2.40 10.78 + + + + + * Angle PSI HIS 51 112.00 150.00 8 5.75 17.57 + ++ + * +++ Angle PSI ARG+ 52 129.00 163.00 7 4.99 20.15 +++ + * ++ Angle PHI CYS 53 265.00 307.00 8 4.65 22.12 +++ + * + + + Angle PSI CYS 53 118.00 150.00 15 10.56 22.53 +++ +++++*+ ++ ++ + Angle PHI LEU 54 289.00 309.00 11 5.28 14.67 *+++++++ +++ Angle PHI ALA 55 283.00 303.00 7 4.24 17.58 ++ *++++ Angle PHI TYR 59 206.00 254.00 11 5.54 11.33 + ++++++ + + *+ Angle PSI TYR 59 122.00 168.00 7 3.58 10.52 ++ + * + + + Angle PSI PHE 60 142.00 176.00 20 27.35 34.42 *+++++++++++++++++++ Angle PHI THR 64 280.00 300.00 15 10.22 16.53 +++++++ *++ +++++ Angle PSI THR 64 309.00 329.00 20 14.78 21.90 +++++++++++*++++++++ Angle PHI ASN 65 287.00 307.00 15 6.35 14.03 + + ++++++*++ ++ + + Angle PHI LEU 66 285.00 305.00 13 6.49 20.44 + ++ +++++ + + + *+ Angle PSI LEU 66 307.00 327.00 8 5.81 35.53 ++ ++++ * + Angle PSI LYS+ 67 317.00 337.00 9 5.08 13.98 ++ ++ ++++ * Angle PSI THR 68 309.00 329.00 16 9.18 18.41 ++ + ++++++ ++++* ++ Angle PHI HIS 69 285.00 305.00 19 13.39 20.81 +++++++++++++*+++++ Angle PSI HIS 69 311.00 331.00 8 4.98 14.68 *+ ++++ + + Angle PSI PHE 70 329.00 5.00 16 10.80 22.46 ++++ +++ +++ +*++++ Angle PHI LYS+ 73 291.00 311.00 10 5.57 12.76 + + +++++ +* + Angle PSI ASP- 74 308.00 328.00 6 3.85 11.27 ++ + * ++ Angle PSI HIS 75 304.00 324.00 10 6.20 19.46 ++++ + +*+++ Angle PHI LYS+ 76 285.00 305.00 14 9.72 21.35 ++++ + +++ +*++++ Angle PSI LYS+ 76 310.00 330.00 7 3.52 13.76 + + + + * ++ Angle PSI LYS+ 77 308.00 328.00 12 5.56 13.16 + ++++ + *++ +++ Angle PHI ARG+ 78 287.00 307.00 7 3.82 9.25 * +++ ++ + Angle PSI ARG+ 78 312.00 332.00 13 9.24 26.15 ++++ ++ *+ ++ + + + Angle PHI LEU 79 285.00 305.00 10 6.31 17.13 ++ ++++ *++ + Angle PSI LEU 79 310.00 330.00 12 6.96 15.58 +++ ++ + ++* +++ Angle PHI LYS+ 80 286.00 306.00 9 5.88 16.75 +++ + + *++ + 26 violated distance constraints. 34 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.97 +/- 0.77 A (1.35..3.93 A) Average heavy atom RMSD to mean : 2.73 +/- 0.86 A (1.94..4.84 A)